CAS RN: 1173020-21-7
Indole–d5-3-acetic–d2 Acid
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1173020-21-7
- Purity/Analytical Methods: >99.0%
1173020-21-7 / 2,2-dideuterio-2-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)acetic acid
3-Indoleacetic acid-d7 | Indole-2,4,5,6,7-d5-3-acetic-2,2-d2 acid | Indole--d5-3-acetic--d2 Acid
Basic Information
CAS
1173020-21-7
Multi CAS
No
Molecular Formula
C10H9NO2
Molecular Weight
182.230000
Exact Mass
182.107266
SMILES
[2H]C1=C(C(=C2C(=C1[2H])C(=C(N2)[2H])C([2H])([2H])C(=O)O)[2H])[2H]
InChI
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/i1D,2D,3D,4D,5D2,6D
InChIKey
SEOVTRFCIGRIMH-PYNXLSDISA-N
Synonyms
3-Indoleacetic acid-d7
Indole-2,4,5,6,7-d5-3-acetic-2,2-d2 acid
Indole--d5-3-acetic--d2 Acid
Indole-2,4,5,6,7-d5-3-acetic-a,a-d2 Acid
Indole-2,4,5,6,7-d5-3-acetic-Alpha,Alpha-d2 Acid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
2
Molar refractivity
49.64
TPSA
53.09
LogP / Solubility
WLOGP
1.79
MLOGP
1.58
XLogP3
1.4
Consensus LogP
1.59
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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